GENERAL INFO

Title: /Titanium_Optimizations POV_V_1_IV_4_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328406
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C13H40O19TiV5
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 1
Multiplicity 5

Bond distances

Atom1 Atom2 Distance
V1 O48 2.044950
V1 O9 2.040922
V1 O2 1.562261
V1 O7 1.968238
V1 O6 2.003425
Ti3 O47 2.072266
Ti3 O8 1.947501
Ti3 O6 1.955270
Ti3 O73 1.748907
Ti3 O46 1.954939
Ti3 O12 2.095080
V4 O5 1.559131
V4 O11 1.997208
V4 O10 2.039595
V4 O8 2.011281
V4 O7 1.997536
O6 C13 1.414861
O7 C17 1.421006
O8 C21 1.421264
O9 C25 1.425938
O9 V39 1.884972
O10 V39 1.901531
O10 C29 1.425905
O11 C33 1.421027
O11 V37 1.968008
O12 V41 2.073368
C13 H16 1.091818
C13 H15 1.092406
C13 H14 1.091712
C17 H19 1.092104
C17 H20 1.093551
C17 H18 1.091779
C21 H23 1.091953
C21 H24 1.092050
C21 H22 1.091101
C25 H28 1.089386
C25 H26 1.092047
C25 H27 1.091501
C29 H30 1.091619
C29 H31 1.091860
C29 H32 1.090332
C33 H34 1.092134
C33 H35 1.093376
C33 H36 1.091865
V37 O38 1.562518
V37 O46 2.003830
V37 O44 2.040301
V37 O43 2.036444
V39 O40 1.542958
V39 O45 1.950908
V39 O43 1.890090
V41 O47 1.926413
V41 O48 1.891925
V41 O42 1.791849
V41 O44 1.894282
V41 O45 1.994289
O42 H78 0.962714
O43 C49 1.423632
O44 C53 1.417028
O45 C57 1.420134
O46 C61 1.415893
O47 C65 1.409403
O48 C69 1.419915
C49 H51 1.091039
C49 H52 1.091248
C49 H50 1.090600
C53 H54 1.092071
C53 H55 1.090511
C53 H56 1.094233
C57 H59 1.091253
C57 H60 1.092915
C57 H58 1.089866
C61 H63 1.093615
C61 H62 1.092854
C61 H64 1.090559
C65 H67 1.094101
C65 H68 1.094300
C65 H66 1.091472
C69 H70 1.090379
C69 H71 1.092737
C69 H72 1.091067
O73 C74 1.395057
C74 H77 1.093690
C74 H75 1.093172
C74 H76 1.093121

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x 11075.494463 -11049.637478 25.856985
y 11365.546375 -11337.516219 28.030156
z 17677.218736 -17632.222346 44.996390
μ [Debye] 149.9188

Quadrupole moment

NUC ELEC TOTAL
xx 306544.771430 -306061.812091 482.959340
yy 322861.380816 -322250.145066 611.235750
zz 772855.947742 -771017.448788 1838.498954
xy 308886.511256 -308172.458548 714.052709
xz 480850.917290 -479696.300172 1154.617118
yz 493961.110466 -492691.179557 1269.930909
1/3 trace 977.564681
Anisotropy 3470.917479

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 205
Occupied orbitals beta 201
Secondary orbitals alpha 1297
Secondary orbitals beta 1301
Number of basis functions 1502

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7516.517142223 Eh
D3 Dispersion correction -0.124455365
Multiplicity (from alpha-beta) 5
<S^2> 6.056 (expected value: 6.000)

IR spectrum

Selected frequency :


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